@MOLECULE 150996 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 0.6368 6.8709 1.2188 O.2 1 noname -0.2569 2 C1 -0.4527 6.8074 0.6092 C.2 1 noname 0.0952 3 O2 -1.1229 7.9391 0.3050 O.3 1 noname -0.2172 4 C2 -0.9741 5.5716 0.2446 C.2 1 noname 0.0326 5 C3 -2.2188 5.4748 -0.4532 C.2 1 noname 0.0565 6 C4 -0.2842 4.3643 0.5552 C.2 1 noname 0.0310 7 O3 -2.8775 6.6146 -0.7523 O.3 1 noname -0.2664 8 C5 -2.8001 4.2287 -0.8499 C.2 1 noname -0.0035 9 C6 -0.8444 3.0941 0.1663 C.2 1 noname -0.0172 10 C7 -2.4587 7.0832 -2.0257 C.3 1 noname 0.0423 11 C8 -2.1026 3.0243 -0.5346 C.2 1 noname 0.0022 12 C9 -0.1415 1.9167 0.4815 C.2 1 noname -0.0272 13 N1 -0.5731 0.6607 0.2243 N.2 1 noname -0.2229 14 N2 1.0698 1.9013 1.0906 N.3 1 noname 0.0207 15 C10 0.3734 -0.1372 0.6812 C.2 1 noname -0.0243 16 C11 1.4009 0.6290 1.2230 C.2 1 noname 0.1099 17 C12 0.4804 -1.5320 0.6557 C.2 1 noname 0.0705 18 N3 2.5158 0.0621 1.7431 N.2 1 noname -0.2606 19 N4 1.5976 -2.0269 1.1831 N.2 1 noname -0.2684 20 N5 -0.3448 -2.4426 0.0932 N.3 1 noname -0.0774 21 C13 2.6019 -1.2946 1.7153 C.2 1 noname 0.0822 22 C14 -1.4511 -2.9727 0.8646 C.3 1 noname 0.0366 23 C15 0.1033 -2.9976 -1.1644 C.3 1 noname 0.0285 24 N6 3.6406 -2.0184 2.1509 N.3 1 noname -0.0568 25 C16 -1.7146 -4.4791 0.5599 C.3 1 noname 0.0625 26 C17 -2.7491 -2.1826 0.6373 C.3 1 noname -0.0469 27 C18 0.3201 -4.5249 -0.9675 C.3 1 noname 0.0599 28 C19 4.9455 -1.7698 1.5959 C.3 1 noname 0.0296 29 C20 3.3596 -3.1636 2.9841 C.3 1 noname 0.0296 30 O4 -0.5561 -5.1810 0.0078 O.3 1 noname -0.3783 31 C21 5.7832 -3.1064 1.4607 C.3 1 noname 0.0600 32 C22 3.7339 -4.4099 2.1115 C.3 1 noname 0.0600 33 O5 5.0351 -4.3606 1.4468 O.3 1 noname -0.3786 34 H1 -1.3857 8.3829 1.1148 H 1 noname 0.2216 35 H2 0.6661 4.4122 1.0870 H 1 noname 0.0639 36 H3 -3.7520 4.1976 -1.3800 H 1 noname 0.0650 37 H4 -2.2456 6.2329 -2.6736 H 1 noname 0.0535 38 H5 -3.2499 7.6881 -2.4685 H 1 noname 0.0535 39 H6 -1.5591 7.6881 -1.9124 H 1 noname 0.0535 40 H7 -2.5257 2.0627 -0.8254 H 1 noname 0.0631 41 H8 1.6232 2.6913 1.3902 H 1 noname 0.1559 42 H9 -1.0950 -2.8268 1.8844 H 1 noname 0.0492 43 H10 -0.7217 -2.8567 -1.8627 H 1 noname 0.0459 44 H11 1.0712 -2.5380 -1.3645 H 1 noname 0.0459 45 H12 -1.9041 -4.9700 1.5145 H 1 noname 0.0582 46 H13 -2.4631 -4.5191 -0.2315 H 1 noname 0.0582 47 H14 -3.1859 -1.9168 1.5999 H 1 noname 0.0247 48 H15 -2.5284 -1.2751 0.0754 H 1 noname 0.0247 49 H16 -3.4539 -2.7955 0.0754 H 1 noname 0.0247 50 H17 0.0651 -4.9988 -1.9155 H 1 noname 0.0580 51 H18 1.3198 -4.6446 -0.5500 H 1 noname 0.0580 52 H19 4.7497 -1.3915 0.5926 H 1 noname 0.0459 53 H20 5.4401 -1.1347 2.3309 H 1 noname 0.0459 54 H21 4.0457 -3.1046 3.8290 H 1 noname 0.0459 55 H22 2.2831 -3.1623 3.1551 H 1 noname 0.0459 56 H23 6.2567 -3.0829 0.4792 H 1 noname 0.0580 57 H24 6.3951 -3.1863 2.3592 H 1 noname 0.0580 58 H25 3.8193 -5.2561 2.7933 H 1 noname 0.0580 59 H26 3.0198 -4.4428 1.2887 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 9 12 1 12 9 11 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 2 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 22 20 1 25 20 23 1 26 21 24 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 27 30 1 34 28 31 1 35 29 32 1 36 31 33 1 37 32 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 14 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1